[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate

C23H33NO7 — CID 21076741

IUPAC[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate
SMILESCOc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H33NO7/c1-23(2,3)31-22(27)24-19(15-30-20(25)17-8-6-5-7-9-17)21(26)29-14-16-10-12-18(28-4)13-11-16/h10-13,17,19H,5-9,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyGNOMNPHKJGZYLN-IBGZPJMESA-N
MW435.52 g/mol
LogP3.76
Rot. Bonds8

About [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate

[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate (PubChem CID 21076741) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate
PubChem CID21076741
Molecular FormulaC23H33NO7
Molecular Weight435.52 g/mol
Exact Mass435.23
IUPAC Name[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate
SMILESCOc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H33NO7/c1-23(2,3)31-22(27)24-19(15-30-20(25)17-8-6-5-7-9-17)21(26)29-14-16-10-12-18(28-4)13-11-16/h10-13,17,19H,5-9,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1
InChIKeyGNOMNPHKJGZYLN-IBGZPJMESA-N
XLogP3.76
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate?
The IUPAC name of [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate (CID 21076741) is [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate.
What is the SMILES notation for [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate?
The canonical SMILES for [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate is COc1ccc(COC(=O)[C@H](COC(=O)C2CCCCC2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate?
The InChIKey is GNOMNPHKJGZYLN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33NO7/c1-23(2,3)31-22(27)24-19(15-30-20(25)17-8-6-5-7-9-17)21(26)29-14-16-10-12-18(28-4)13-11-16/h10-13,17,19H,5-9,14-15H2,1-4H3,(H,24,27)/t19-/m0/s1.
What are the key properties of [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate?
[(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate has a molecular weight of 435.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(4-methoxyphenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl] cyclohexanecarboxylate is sourced from PubChem (CID 21076741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).